#------------------------------------------------------------------------------
#$Date: 2023-03-04 19:59:25 +0200 (Sat, 04 Mar 2023) $
#$Revision: 281379 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/82/1568268.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1568268
loop_
_publ_author_name
'Wang, Siyuan'
'Zhou, Yuqiao'
'Xiao, Wanlong'
'Li, Zegong'
'Liu, Xiaohua'
'Feng, Xiaoming'
_publ_section_title
;
 Asymmetric synthesis of complex tricyclo[3.2.2.0]nonenes from racemic
 norcaradienes: kinetic resolution via Diels-Alder reaction.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              1844
_journal_page_last               1851
_journal_paper_doi               10.1039/d2sc06490a
_journal_volume                  14
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C29 H30 O5'
_chemical_formula_sum            'C29 H30 O5'
_chemical_formula_weight         458.53
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-03-02 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.97020(10)
_cell_length_b                   9.97020(10)
_cell_length_c                   48.7176(12)
_cell_measurement_reflns_used    9409
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.28
_cell_measurement_theta_min      3.63
_cell_volume                     4842.77(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            43923
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.358
_diffrn_reflns_theta_min         3.629
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_T_max  0.8731
_exptl_absorpt_correction_T_min  0.7085
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_description       block
_exptl_crystal_F_000             1952
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: DCM, PE'
_exptl_crystal_size_max          0.777
_exptl_crystal_size_mid          0.678
_exptl_crystal_size_min          0.348
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.116
_refine_diff_density_rms         0.030
_refine_ls_abs_structure_details
; 
 Flack x determined using 1694 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       0.0048(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         4386
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0310P)²+1.1658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0704
_reflns_Friedel_coverage         0.649
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                4327
_reflns_number_total             4386
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc06490a2.cif
_cod_data_source_block           waf010
_cod_depositor_comments
'Adding full bibliography for 1568266--1568269.cif.'
_cod_original_cell_volume        4842.77(15)
_cod_database_code               1568268
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.618
_shelx_estimated_absorpt_t_max   0.796
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.59435(14) 0.92080(14) 0.44291(3) 0.0347(3) Uani 1 1 d . . . . .
O2 O 0.64440(15) 0.71796(14) 0.45910(3) 0.0456(4) Uani 1 1 d . . . . .
O3 O 0.40189(18) 0.44640(14) 0.53350(3) 0.0448(4) Uani 1 1 d . . . . .
O4 O 0.45141(15) 0.53843(14) 0.57418(3) 0.0365(3) Uani 1 1 d . . . . .
O5 O 0.25025(13) 0.85856(14) 0.58502(3) 0.0333(3) Uani 1 1 d . . . . .
C1 C 0.7136(2) 0.9176(2) 0.42605(4) 0.0394(5) Uani 1 1 d . . . . .
H1A H 0.733193 1.008230 0.419348 0.059 Uiso 1 1 calc R U . . .
H1B H 0.698990 0.857625 0.410399 0.059 Uiso 1 1 calc R U . . .
H1C H 0.789395 0.884945 0.436960 0.059 Uiso 1 1 calc R U . . .
C2 C 0.57171(17) 0.81413(17) 0.45863(3) 0.0246(4) Uani 1 1 d . . . . .
C3 C 0.44914(17) 0.83397(16) 0.47639(3) 0.0223(3) Uani 1 1 d . . . . .
C4 C 0.49424(16) 0.84311(17) 0.50662(3) 0.0216(3) Uani 1 1 d . . . . .
H4 H 0.593044 0.835961 0.509837 0.026 Uiso 1 1 calc R U . . .
C5 C 0.41360(17) 0.91000(17) 0.52968(3) 0.0225(3) Uani 1 1 d . . . . .
C6 C 0.41999(17) 0.79660(17) 0.55271(3) 0.0227(3) Uani 1 1 d . . . . .
H6 H 0.515287 0.767368 0.554993 0.027 Uiso 1 1 calc R U . . .
C7 C 0.33542(17) 0.67507(17) 0.54286(3) 0.0230(3) Uani 1 1 d . . . . .
H7 H 0.249883 0.677221 0.553573 0.028 Uiso 1 1 calc R U . . .
C8 C 0.29623(17) 0.69416(17) 0.51205(3) 0.0244(3) Uani 1 1 d . . . . .
H8 H 0.247293 0.614142 0.504779 0.029 Uiso 1 1 calc R U . . .
C9 C 0.42715(17) 0.71820(16) 0.49643(3) 0.0221(3) Uani 1 1 d . . . . .
H9 H 0.486386 0.638202 0.493924 0.026 Uiso 1 1 calc R U . . .
C10 C 0.26856(17) 0.92563(18) 0.52195(3) 0.0248(4) Uani 1 1 d . . . . .
H10 H 0.223279 1.009135 0.523465 0.030 Uiso 1 1 calc R U . . .
C11 C 0.20723(17) 0.81589(18) 0.51285(3) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.4782(2) 1.04168(18) 0.53887(4) 0.0313(4) Uani 1 1 d . . . . .
H12A H 0.476612 1.105958 0.523650 0.047 Uiso 1 1 calc R U . . .
H12B H 0.571232 1.025025 0.544381 0.047 Uiso 1 1 calc R U . . .
H12C H 0.428095 1.078448 0.554453 0.047 Uiso 1 1 calc R U . . .
C13 C 0.06130(19) 0.8036(2) 0.50625(4) 0.0390(5) Uani 1 1 d . . . . .
H13A H 0.014109 0.884271 0.512483 0.058 Uiso 1 1 calc R U . . .
H13B H 0.024202 0.724793 0.515577 0.058 Uiso 1 1 calc R U . . .
H13C H 0.049927 0.793668 0.486377 0.058 Uiso 1 1 calc R U . . .
C14 C 0.39994(19) 0.54120(18) 0.54865(3) 0.0277(4) Uani 1 1 d . . . . .
C15 C 0.5149(3) 0.4138(2) 0.58217(5) 0.0498(6) Uani 1 1 d D . . . .
H15A H 0.444609 0.348307 0.587312 0.060 Uiso 0.45(3) 1 calc R U P A 1
H15B H 0.564266 0.376982 0.566242 0.060 Uiso 0.45(3) 1 calc R U P A 1
H15C H 0.596228 0.397160 0.571040 0.060 Uiso 0.55(3) 1 calc R U P A 2
H15D H 0.452448 0.337440 0.579856 0.060 Uiso 0.55(3) 1 calc R U P A 2
C16X C 0.6038(19) 0.4289(11) 0.6042(4) 0.061(3) Uani 0.45(3) 1 d D . P A 1
H16A H 0.674676 0.492332 0.599113 0.092 Uiso 0.45(3) 1 calc R U P A 1
H16B H 0.643824 0.341869 0.608653 0.092 Uiso 0.45(3) 1 calc R U P A 1
H16C H 0.555068 0.463149 0.620190 0.092 Uiso 0.45(3) 1 calc R U P A 1
C16Y C 0.5513(15) 0.4332(10) 0.6126(2) 0.058(2) Uani 0.55(3) 1 d D . P A 2
H16D H 0.605760 0.514439 0.614647 0.086 Uiso 0.55(3) 1 calc R U P A 2
H16E H 0.602440 0.355413 0.619054 0.086 Uiso 0.55(3) 1 calc R U P A 2
H16F H 0.469069 0.442108 0.623444 0.086 Uiso 0.55(3) 1 calc R U P A 2
C21 C 0.34053(17) 0.91319(18) 0.46266(3) 0.0240(3) Uani 1 1 d . . . . .
C22 C 0.24172(19) 0.8463(2) 0.44789(3) 0.0294(4) Uani 1 1 d . . . . .
H22 H 0.241786 0.751036 0.447299 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1427(2) 0.9174(2) 0.43395(4) 0.0393(5) Uani 1 1 d . . . . .
H23 H 0.075425 0.870558 0.424000 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1421(2) 1.0561(2) 0.43456(4) 0.0416(5) Uani 1 1 d . . . . .
H24 H 0.073733 1.104767 0.425332 0.050 Uiso 1 1 calc R U . . .
C25 C 0.2420(2) 1.1235(2) 0.44873(4) 0.0369(5) Uani 1 1 d . . . . .
H25 H 0.242656 1.218760 0.448999 0.044 Uiso 1 1 calc R U . . .
C26 C 0.34080(19) 1.05298(19) 0.46248(3) 0.0294(4) Uani 1 1 d . . . . .
H26 H 0.409521 1.100304 0.471892 0.035 Uiso 1 1 calc R U . . .
C31 C 0.36976(17) 0.85279(17) 0.57989(3) 0.0243(4) Uani 1 1 d . . . . .
C32 C 0.46931(18) 0.90841(18) 0.59983(3) 0.0271(4) Uani 1 1 d . . . . .
C33 C 0.4296(2) 1.0147(2) 0.61658(4) 0.0340(4) Uani 1 1 d . . . . .
H33 H 0.341931 1.051007 0.614746 0.041 Uiso 1 1 calc R U . . .
C34 C 0.5166(2) 1.0677(2) 0.63580(4) 0.0425(5) Uani 1 1 d . . . . .
H34 H 0.489143 1.140699 0.646993 0.051 Uiso 1 1 calc R U . . .
C35 C 0.6439(2) 1.0142(2) 0.63871(4) 0.0441(5) Uani 1 1 d . . . . .
H35 H 0.703670 1.050446 0.651955 0.053 Uiso 1 1 calc R U . . .
C36 C 0.6842(2) 0.9083(2) 0.62245(4) 0.0427(5) Uani 1 1 d . . . . .
H36 H 0.771166 0.870995 0.624682 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5974(2) 0.8560(2) 0.60277(4) 0.0345(4) Uani 1 1 d . . . . .
H37 H 0.625988 0.784260 0.591341 0.041 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 116.71(14) . . ?
C14 O4 C15 115.64(16) . . ?
O2 C2 O1 123.13(16) . . ?
O2 C2 C3 125.54(16) . . ?
O1 C2 C3 111.26(14) . . ?
C21 C3 C2 113.45(13) . . ?
C21 C3 C9 125.45(14) . . ?
C2 C3 C9 112.54(13) . . ?
C21 C3 C4 127.30(14) . . ?
C2 C3 C4 108.60(13) . . ?
C9 C3 C4 58.42(10) . . ?
C9 C4 C5 111.71(13) . . ?
C9 C4 C3 60.29(10) . . ?
C5 C4 C3 124.89(14) . . ?
C10 C5 C12 112.93(15) . . ?
C10 C5 C4 111.46(13) . . ?
C12 C5 C4 111.52(14) . . ?
C10 C5 C6 106.77(13) . . ?
C12 C5 C6 112.71(13) . . ?
C4 C5 C6 100.72(12) . . ?
C31 C6 C7 112.17(14) . . ?
C31 C6 C5 109.76(13) . . ?
C7 C6 C5 108.33(13) . . ?
C14 C7 C6 113.67(14) . . ?
C14 C7 C8 113.20(14) . . ?
C6 C7 C8 109.73(13) . . ?
C11 C8 C9 112.95(14) . . ?
C11 C8 C7 102.76(13) . . ?
C9 C8 C7 106.47(13) . . ?
C4 C9 C3 61.29(10) . . ?
C4 C9 C8 110.27(13) . . ?
C3 C9 C8 123.97(14) . . ?
C11 C10 C5 116.16(15) . . ?
C10 C11 C13 125.93(17) . . ?
C10 C11 C8 113.67(15) . . ?
C13 C11 C8 120.16(17) . . ?
O3 C14 O4 123.12(17) . . ?
O3 C14 C7 126.12(17) . . ?
O4 C14 C7 110.70(15) . . ?
C16X C15 O4 113.0(6) . . ?
O4 C15 C16Y 104.8(4) . . ?
C22 C21 C26 118.55(17) . . ?
C22 C21 C3 119.37(16) . . ?
C26 C21 C3 121.91(16) . . ?
C21 C22 C23 120.70(18) . . ?
C24 C23 C22 120.1(2) . . ?
C23 C24 C25 119.51(18) . . ?
C26 C25 C24 120.44(19) . . ?
C25 C26 C21 120.66(19) . . ?
O5 C31 C32 119.88(15) . . ?
O5 C31 C6 121.14(15) . . ?
C32 C31 C6 118.89(14) . . ?
C37 C32 C33 119.17(17) . . ?
C37 C32 C31 122.56(16) . . ?
C33 C32 C31 118.24(16) . . ?
C34 C33 C32 120.56(19) . . ?
C33 C34 C35 119.88(19) . . ?
C36 C35 C34 120.20(19) . . ?
C35 C36 C37 120.1(2) . . ?
C32 C37 C36 120.11(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C2 1.330(2) . ?
O1 C1 1.445(2) . ?
O2 C2 1.202(2) . ?
O3 C14 1.199(2) . ?
O4 C14 1.346(2) . ?
O4 C15 1.447(2) . ?
O5 C31 1.219(2) . ?
C2 C3 1.510(2) . ?
C3 C21 1.498(2) . ?
C3 C9 1.528(2) . ?
C3 C4 1.542(2) . ?
C4 C9 1.498(2) . ?
C4 C5 1.534(2) . ?
C5 C10 1.503(2) . ?
C5 C12 1.529(2) . ?
C5 C6 1.594(2) . ?
C6 C31 1.523(2) . ?
C6 C7 1.552(2) . ?
C7 C14 1.508(2) . ?
C7 C8 1.563(2) . ?
C8 C11 1.504(2) . ?
C8 C9 1.530(2) . ?
C10 C11 1.329(3) . ?
C11 C13 1.495(2) . ?
C15 C16X 1.399(9) . ?
C15 C16Y 1.538(8) . ?
C21 C22 1.390(3) . ?
C21 C26 1.394(3) . ?
C22 C23 1.392(3) . ?
C23 C24 1.383(3) . ?
C24 C25 1.386(3) . ?
C25 C26 1.383(3) . ?
C31 C32 1.496(2) . ?
C32 C37 1.388(3) . ?
C32 C33 1.395(3) . ?
C33 C34 1.382(3) . ?
C34 C35 1.384(3) . ?
C35 C36 1.380(3) . ?
C36 C37 1.392(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2 O2 -0.5(3) . . . . ?
C1 O1 C2 C3 176.52(15) . . . . ?
O2 C2 C3 C21 -148.07(19) . . . . ?
O1 C2 C3 C21 35.0(2) . . . . ?
O2 C2 C3 C9 1.8(2) . . . . ?
O1 C2 C3 C9 -175.17(14) . . . . ?
O2 C2 C3 C4 64.5(2) . . . . ?
O1 C2 C3 C4 -112.46(16) . . . . ?
C21 C3 C4 C9 112.80(19) . . . . ?
C2 C3 C4 C9 -105.54(15) . . . . ?
C21 C3 C4 C5 15.8(3) . . . . ?
C2 C3 C4 C5 157.48(15) . . . . ?
C9 C3 C4 C5 -96.97(17) . . . . ?
C9 C4 C5 C10 -49.46(18) . . . . ?
C3 C4 C5 C10 18.7(2) . . . . ?
C9 C4 C5 C12 -176.69(14) . . . . ?
C3 C4 C5 C12 -108.57(18) . . . . ?
C9 C4 C5 C6 63.49(16) . . . . ?
C3 C4 C5 C6 131.62(16) . . . . ?
C10 C5 C6 C31 -74.94(16) . . . . ?
C12 C5 C6 C31 49.62(19) . . . . ?
C4 C5 C6 C31 168.57(13) . . . . ?
C10 C5 C6 C7 47.83(17) . . . . ?
C12 C5 C6 C7 172.39(14) . . . . ?
C4 C5 C6 C7 -68.65(16) . . . . ?
C31 C6 C7 C14 -100.32(16) . . . . ?
C5 C6 C7 C14 138.38(14) . . . . ?
C31 C6 C7 C8 131.80(14) . . . . ?
C5 C6 C7 C8 10.50(18) . . . . ?
C14 C7 C8 C11 167.14(14) . . . . ?
C6 C7 C8 C11 -64.72(17) . . . . ?
C14 C7 C8 C9 -73.93(17) . . . . ?
C6 C7 C8 C9 54.21(17) . . . . ?
C5 C4 C9 C3 118.80(15) . . . . ?
C5 C4 C9 C8 0.31(18) . . . . ?
C3 C4 C9 C8 -118.48(15) . . . . ?
C21 C3 C9 C4 -115.82(17) . . . . ?
C2 C3 C9 C4 98.64(15) . . . . ?
C21 C3 C9 C8 -19.7(2) . . . . ?
C2 C3 C9 C8 -165.21(14) . . . . ?
C4 C3 C9 C8 96.16(16) . . . . ?
C11 C8 C9 C4 50.37(18) . . . . ?
C7 C8 C9 C4 -61.67(17) . . . . ?
C11 C8 C9 C3 -18.0(2) . . . . ?
C7 C8 C9 C3 -130.04(15) . . . . ?
C12 C5 C10 C11 177.78(14) . . . . ?
C4 C5 C10 C11 51.3(2) . . . . ?
C6 C5 C10 C11 -57.79(18) . . . . ?
C5 C10 C11 C13 174.41(16) . . . . ?
C5 C10 C11 C8 0.1(2) . . . . ?
C9 C8 C11 C10 -52.60(19) . . . . ?
C7 C8 C11 C10 61.70(18) . . . . ?
C9 C8 C11 C13 132.74(17) . . . . ?
C7 C8 C11 C13 -112.96(17) . . . . ?
C15 O4 C14 O3 2.2(3) . . . . ?
C15 O4 C14 C7 179.34(16) . . . . ?
C6 C7 C14 O3 -139.19(19) . . . . ?
C8 C7 C14 O3 -13.1(3) . . . . ?
C6 C7 C14 O4 43.78(19) . . . . ?
C8 C7 C14 O4 169.86(15) . . . . ?
C14 O4 C15 C16X 159.7(11) . . . . ?
C14 O4 C15 C16Y -174.6(6) . . . . ?
C2 C3 C21 C22 91.33(19) . . . . ?
C9 C3 C21 C22 -53.9(2) . . . . ?
C4 C3 C21 C22 -128.53(18) . . . . ?
C2 C3 C21 C26 -83.76(19) . . . . ?
C9 C3 C21 C26 130.96(18) . . . . ?
C4 C3 C21 C26 56.4(2) . . . . ?
C26 C21 C22 C23 -2.0(3) . . . . ?
C3 C21 C22 C23 -177.30(16) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C22 C23 C24 C25 1.1(3) . . . . ?
C23 C24 C25 C26 -0.8(3) . . . . ?
C24 C25 C26 C21 -0.9(3) . . . . ?
C22 C21 C26 C25 2.3(3) . . . . ?
C3 C21 C26 C25 177.48(15) . . . . ?
C7 C6 C31 O5 -37.8(2) . . . . ?
C5 C6 C31 O5 82.6(2) . . . . ?
C7 C6 C31 C32 145.53(15) . . . . ?
C5 C6 C31 C32 -93.99(17) . . . . ?
O5 C31 C32 C37 149.31(19) . . . . ?
C6 C31 C32 C37 -34.0(2) . . . . ?
O5 C31 C32 C33 -28.8(3) . . . . ?
C6 C31 C32 C33 147.84(17) . . . . ?
C37 C32 C33 C34 0.2(3) . . . . ?
C31 C32 C33 C34 178.45(17) . . . . ?
C32 C33 C34 C35 -0.7(3) . . . . ?
C33 C34 C35 C36 0.1(3) . . . . ?
C34 C35 C36 C37 0.8(4) . . . . ?
C33 C32 C37 C36 0.7(3) . . . . ?
C31 C32 C37 C36 -177.40(19) . . . . ?
C35 C36 C37 C32 -1.3(3) . . . . ?
